data_D65 # _chem_comp.id D65 _chem_comp.name "2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 F7 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DSM265 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-09 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 415.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D65 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4RX0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal D65 F7 F7 F 0 1 N N N -31.318 -9.731 -12.945 -4.322 0.820 -1.127 F7 D65 1 D65 S1 S1 S 0 1 N N N -30.715 -8.340 -13.416 -4.145 0.119 0.312 S1 D65 2 D65 F4 F4 F 0 1 N N N -30.166 -6.956 -13.923 -3.968 -0.581 1.750 F4 D65 3 D65 F5 F5 F 0 1 N N N -31.966 -7.605 -12.818 -5.573 0.703 0.771 F5 D65 4 D65 F3 F3 F 0 1 N N N -31.499 -8.466 -14.774 -3.423 1.446 0.869 F3 D65 5 D65 F6 F6 F 0 1 N N N -29.920 -8.196 -12.059 -4.867 -1.207 -0.246 F6 D65 6 D65 C5 C5 C 0 1 Y N N -29.284 -9.175 -14.160 -2.539 -0.537 -0.206 C5 D65 7 D65 C4 C4 C 0 1 Y N N -28.145 -8.414 -14.378 -1.454 -0.457 0.648 C4 D65 8 D65 C3 C3 C 0 1 Y N N -27.059 -9.046 -14.952 -0.228 -0.957 0.257 C3 D65 9 D65 C6 C6 C 0 1 Y N N -29.334 -10.541 -14.492 -2.402 -1.122 -1.451 C6 D65 10 D65 C1 C1 C 0 1 Y N N -28.221 -11.160 -15.022 -1.178 -1.624 -1.849 C1 D65 11 D65 C2 C2 C 0 1 Y N N -27.082 -10.381 -15.285 -0.085 -1.540 -0.996 C2 D65 12 D65 N1 N1 N 0 1 N N N -25.953 -10.888 -15.838 1.155 -2.047 -1.395 N1 D65 13 D65 C7 C7 C 0 1 Y N N -25.933 -11.733 -16.913 2.270 -1.837 -0.613 C7 D65 14 D65 C8 C8 C 0 1 Y N N -27.010 -11.905 -17.816 3.002 -2.904 -0.129 C8 D65 15 D65 C9 C9 C 0 1 Y N N -26.814 -12.810 -18.905 4.123 -2.652 0.659 C9 D65 16 D65 C10 C10 C 0 1 N N N -27.887 -13.085 -19.930 4.935 -3.803 1.195 C10 D65 17 D65 N2 N2 N 0 1 Y N N -24.791 -12.425 -17.158 2.675 -0.570 -0.305 N2 D65 18 D65 C11 C11 C 0 1 Y N N -24.664 -13.293 -18.168 3.782 -0.372 0.472 C11 D65 19 D65 N5 N5 N 0 1 Y N N -25.647 -13.507 -19.058 4.478 -1.415 0.937 N5 D65 20 D65 N3 N3 N 0 1 Y N N -23.635 -12.370 -16.403 2.183 0.702 -0.625 N3 D65 21 D65 C12 C12 C 0 1 Y N N -22.879 -13.286 -17.046 2.976 1.576 -0.055 C12 D65 22 D65 N4 N4 N 0 1 Y N N -23.421 -13.856 -18.117 3.938 0.941 0.605 N4 D65 23 D65 C13 C13 C 0 1 N N N -21.511 -13.596 -16.611 2.821 3.072 -0.135 C13 D65 24 D65 F1 F1 F 0 1 N N N -21.225 -13.098 -15.406 2.891 3.477 -1.473 F1 D65 25 D65 F2 F2 F 0 1 N N N -20.712 -13.073 -17.526 1.582 3.443 0.400 F2 D65 26 D65 C14 C14 C 0 1 N N N -21.485 -15.071 -16.493 3.942 3.745 0.660 C14 D65 27 D65 H1 H1 H 0 1 N N N -28.109 -7.369 -14.110 -1.566 -0.004 1.622 H1 D65 28 D65 H2 H2 H 0 1 N N N -26.163 -8.474 -15.146 0.619 -0.895 0.924 H2 D65 29 D65 H3 H3 H 0 1 N N N -30.242 -11.104 -14.332 -3.253 -1.186 -2.114 H3 D65 30 D65 H4 H4 H 0 1 N N N -28.225 -12.220 -15.230 -1.072 -2.081 -2.821 H4 D65 31 D65 H5 H5 H 0 1 N N N -25.077 -10.627 -15.433 1.231 -2.547 -2.223 H5 D65 32 D65 H6 H6 H 0 1 N N N -27.942 -11.374 -17.687 2.710 -3.918 -0.358 H6 D65 33 D65 H7 H7 H 0 1 N N N -27.523 -13.832 -20.651 5.718 -4.058 0.481 H7 D65 34 D65 H8 H8 H 0 1 N N N -28.786 -13.470 -19.426 5.387 -3.516 2.144 H8 D65 35 D65 H9 H9 H 0 1 N N N -28.135 -12.154 -20.460 4.286 -4.665 1.347 H9 D65 36 D65 H10 H10 H 0 1 N N N -22.185 -15.389 -15.706 4.907 3.457 0.243 H10 D65 37 D65 H11 H11 H 0 1 N N N -21.783 -15.521 -17.452 3.829 4.828 0.601 H11 D65 38 D65 H12 H12 H 0 1 N N N -20.468 -15.400 -16.234 3.887 3.430 1.702 H12 D65 39 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal D65 C10 C9 SING N N 1 D65 N5 C9 DOUB Y N 2 D65 N5 C11 SING Y N 3 D65 C9 C8 SING Y N 4 D65 C11 N4 DOUB Y N 5 D65 C11 N2 SING Y N 6 D65 N4 C12 SING Y N 7 D65 C8 C7 DOUB Y N 8 D65 F2 C13 SING N N 9 D65 N2 C7 SING Y N 10 D65 N2 N3 SING Y N 11 D65 C12 C13 SING N N 12 D65 C12 N3 DOUB Y N 13 D65 C7 N1 SING N N 14 D65 C13 C14 SING N N 15 D65 C13 F1 SING N N 16 D65 N1 C2 SING N N 17 D65 C2 C1 DOUB Y N 18 D65 C2 C3 SING Y N 19 D65 C1 C6 SING Y N 20 D65 C3 C4 DOUB Y N 21 D65 F3 S1 SING N N 22 D65 C6 C5 DOUB Y N 23 D65 C4 C5 SING Y N 24 D65 C5 S1 SING N N 25 D65 F4 S1 SING N N 26 D65 S1 F7 SING N N 27 D65 S1 F5 SING N N 28 D65 S1 F6 SING N N 29 D65 C4 H1 SING N N 30 D65 C3 H2 SING N N 31 D65 C6 H3 SING N N 32 D65 C1 H4 SING N N 33 D65 N1 H5 SING N N 34 D65 C8 H6 SING N N 35 D65 C10 H7 SING N N 36 D65 C10 H8 SING N N 37 D65 C10 H9 SING N N 38 D65 C14 H10 SING N N 39 D65 C14 H11 SING N N 40 D65 C14 H12 SING N N 41 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor D65 SMILES ACDLabs 12.01 "FS(F)(F)(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C" D65 InChI InChI 1.03 "InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3" D65 InChIKey InChI 1.03 OIZSVTOIBNSVOS-UHFFFAOYSA-N D65 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F" D65 SMILES CACTVS 3.385 "Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F" D65 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F" D65 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier D65 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine" D65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1,1-bis(fluoranyl)ethyl]-5-methyl-N-[4-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D65 "Create component" 2014-12-09 RCSB D65 "Initial release" 2015-07-29 RCSB D65 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D65 _pdbx_chem_comp_synonyms.name DSM265 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##